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The safrole and isosafrole are constitutional isomers that have been theoretically characterized utilizing Density Functional Theory (DFT) employed with the B3LYP/6-311++G(d,p) basis set to simulate geometrical parameters, vibrational aspects, electronic properties, and chemical shifts and explored the solvent effect on electronic spectra of safrole and isosafrole in different solvents, including polar solvents such as acetone, Dimethyl sulfoxide (DMSO), and methanol, nonpolar solvents such as chloroform, cyclohexane, and toluene, and the gas phase using Time Dependent-Density Functional Theory (TD-DFT) methods. In addition, Natural Orbital (NBO), Mulliken population analysis, and Molecular Electrostatic Potential (MEP) surface have been simulated to understand better the reactive sites in the molecular structures of safrole and isosafrole. The frontier molecular orbitals (FMO) energy gaps of safrole and isosafrole were simulated in polar and nonpolar solvents, confirming the safrole and isosafrole kinetic stability and chemical reactivity. The in-silico ADMET indices were utilized to ascertain the probable pharmacokinetic and biological features of safrole and isosafrole. A molecular docking investigation was also conducted to investigate the potential biological activity of safrole and isosafrole against the SARS-CoV-2 spike protein, providing more support for its antiviral efficacy.

The non-enzymatic glucose sensing response of pure and Ag-decorated vertically aligned ZnO nanorods grown on Si substrates was investigated. The simple low-temperature hydrothermal method was employed to synthesize the ZnO NRs on the Si substrates, and then Ag decoration was achieved by sputtering. The crystal structure and surface morphologies were characterized by X-ray diffraction, field-emission scanning electron microscopy (FESEM), and transmission electron microscopy (TEM). The Ag incorporation on the ZnO NR surfaces was confirmed using EDS mapping and spectra. Furthermore, the chemical states, the variation in oxygen vacancies, and the surface modifications of Ag@ZnO were investigated by XPS analysis. Both the glucose/ZnO/Si and glucose/Ag@ZnO/Si device structures were investigated for their non-enzymatic glucose sensing performances with different glucose concentrations. Based on EIS measurements and amperometric analysis, the Ag@ZnO-NR-based glucose sensor device exhibited a better sensing ability with excellent stability over time than pure ZnO NRs. The Ag@ZnO NR glucose sensor device recorded 2792 µA/(mM·cm2) sensitivity with a lowest detection limit of 1.29 µM.

A glassy carbon electrode modified with a coating of polypyrrole (Ppy) exhibited an attractive performance for the detection and determination of a non-steroidal and non-narcotic analgesic compound, ketorolac tromethamine (KT). Cyclic voltammetry, differential pulse and square wave voltammetry were used in a combined way to identify the electrochemical characteristics and to optimize the conditions for detection. For calibrating and estimating KT, square-wave voltammetry was mainly used. The drug shows a well-defined peak at -1.40 V vs. Ag/AgCl in the acetate buffer (pH 5.5). The existence of Ppy on the surface of the electrode gives higher electrochemical active sites at the electrode for the detection of KT and preconcentrate KT by adsorption. The square-wave stripping voltammetric response depends on the excitation signal and the accumulation time. The calibration curve is linear in the range 1 x 10(-11) to 1 x 10(-7) M with a detection limit of 1.0 x 10(-12) M. Applicability to serum samples was also demonstrated. A detection limit of 1.0 ng ml for serum was observed. Square-wave voltammetry shows superior performance over UV spectroscopy and other techniques.